9571018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 20 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 -1 7 -1 2 2 2 2 3 7 8 9 9 9 10 11 11 11 12 12 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 22 23 24 24 25 25 26 27 27 27 4 5 6 15 19 28 28 10 14 33 13 12 13 22 18 24 19 15 21 17 17 23 27 29 20 30 20 28 23 31 25 32 34 26 35 26 36 37 38 39 40 1 2 2 1 2 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 10 -1 9 13 11 19 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6.9641 5.4641 2.866 5.9641 6.3301 4.9641 2.866 2 3.732 4.5981 5.4641 5.4641 4.5981 3.732 4.5981 3.732 4.5981 4.5981 3.732 3.732 2.866 6.358 2.866 6.358 7.2641 7.2641 3.732 2.866 5.135 4.5981 2.3291 6.3509 3.1951 2.3291 6.3509 7.7998 7.7998 3.112 3.732 4.352 -2.116 -1.25 1.25 -2.116 -0.75 -0.384 4.25 2.75 -0.25 0.25 1.75 2.75 1.25 -1.25 -1.75 -3.25 -2.75 3.25 1.75 2.75 -1.75 1.2153 -2.75 3.2847 1.7292 2.7708 -4.25 3.25 -3.06 3.87 -1.44 0.5954 0.06 -3.06 3.9046 1.4171 3.0829 -4.25 -4.87 -4.25 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 14 14 15 16 16 21 22 24 25 12 22 24 15 21 17 17 23 23 25 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 763 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3800400008000000000000000000000000000000306080000000000000814000001E04180000000C0C81D80032C980620002A803A4F24870D2044020020018881D2064D80824B688959180300064B80008C98798C8F08E88000080001001001000010000200200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4Z)-4-[(4-methyl-2-sulfonato-phenyl)hydrazono]-3-oxo-naphthalene-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4Z)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxo-2-naphthalenecarboxylate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4<I>Z</I>)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4Z)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4Z)-4-[(4-methyl-2-sulfonato-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4Z)-3-keto-4-[(4-methyl-2-sulfonato-phenyl)hydrazono]-2-naphthoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,19H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-16-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WANIKCLUTOABTP-LRZQPWDCSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.0041981 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H12CaN2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)[O-])S(=O)(=O)[O-].[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)N/N=C\2/C3=CC=CC=C3C=C(C2=O)C(=O)[O-])S(=O)(=O)[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.0041981 28 0 0 0 1 1 0 0 2 -1